N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide

C14H27N3O3S — CID 81064370

IUPACN-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)N(C)CCOC(C)C)c[nH]1
InChIInChI=1S/C14H27N3O3S/c1-5-6-15-10-13-9-14(11-16-13)21(18,19)17(4)7-8-20-12(2)3/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyRJDOBPUHQDVBJO-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.56
Rot. Bonds10

About N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide

N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 81064370) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
PubChem CID81064370
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)N(C)CCOC(C)C)c[nH]1
InChIInChI=1S/C14H27N3O3S/c1-5-6-15-10-13-9-14(11-16-13)21(18,19)17(4)7-8-20-12(2)3/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyRJDOBPUHQDVBJO-UHFFFAOYSA-N
XLogP1.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-propan-2-yl-5-[1-[[(3E)-4-(trifluoromethoxy)penta-1,3-dien-2-yl]amino]ethenyl]pyrrole-3-sulfonamide
CID 117712590
2-ethyl-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 174886384
5-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]pyridine-3-sulfonamide
CID 61784454
5-(ethylaminomethyl)-N,1-dimethyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65772047
5-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-sulfonamide
CID 65772243
N-methyl-5-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-sulfonamide
CID 65772427
5-[(cyclopropylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-sulfonamide
CID 65773014
N,1-dimethyl-5-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65773196
1-ethyl-N-methyl-5-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65773395
N-methyl-5-(methylaminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65773584
N,1-dimethyl-5-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65773775
1-ethyl-5-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65773781

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide (CID 81064370) is N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)N(C)CCOC(C)C)c[nH]1.
What is the InChIKey of N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is RJDOBPUHQDVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-5-6-15-10-13-9-14(11-16-13)21(18,19)17(4)7-8-20-12(2)3/h9,11-12,15-16H,5-8,10H2,1-4H3.
What are the key properties of N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 317.46 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-propan-2-yloxyethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 81064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).